USER MOD reduce.3.24.130724 H: found=0, std=0, add=34, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 35 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 5 ASN : amide:sc= -0.147 X(o=-0.15,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 3 -0.775 -3.308 -1.514 1.00 72.02 N ATOM 44 CA GLY A 3 -2.111 -3.872 -1.460 1.00 54.41 C ATOM 45 C GLY A 3 -2.810 -3.837 -2.805 1.00 31.02 C ATOM 46 O GLY A 3 -3.318 -4.855 -3.276 1.00 11.13 O ATOM 0 HA2 GLY A 3 -2.053 -4.903 -1.111 1.00 54.41 H new ATOM 0 HA3 GLY A 3 -2.705 -3.321 -0.731 1.00 54.41 H new ATOM 50 N LYS A 4 -2.838 -2.662 -3.425 1.00 70.42 N ATOM 51 CA LYS A 4 -3.480 -2.498 -4.724 1.00 1.40 C ATOM 52 C LYS A 4 -2.606 -3.064 -5.839 1.00 1.44 C ATOM 53 O LYS A 4 -3.106 -3.471 -6.886 1.00 52.41 O ATOM 54 CB LYS A 4 -3.769 -1.018 -4.989 1.00 63.32 C ATOM 55 CG LYS A 4 -4.087 -0.712 -6.442 1.00 53.33 C ATOM 56 CD LYS A 4 -2.872 -0.172 -7.178 1.00 32.02 C ATOM 57 CE LYS A 4 -3.097 1.255 -7.654 1.00 73.22 C ATOM 58 NZ LYS A 4 -2.221 1.599 -8.808 1.00 72.02 N ATOM 0 H LYS A 4 -2.424 -1.809 -3.049 1.00 70.42 H new ATOM 0 HA LYS A 4 -4.420 -3.049 -4.709 1.00 1.40 H new ATOM 0 HB2 LYS A 4 -4.608 -0.703 -4.368 1.00 63.32 H new ATOM 0 HB3 LYS A 4 -2.906 -0.427 -4.682 1.00 63.32 H new ATOM 0 HG2 LYS A 4 -4.440 -1.617 -6.936 1.00 53.33 H new ATOM 0 HG3 LYS A 4 -4.897 0.016 -6.493 1.00 53.33 H new ATOM 0 HD2 LYS A 4 -2.003 -0.205 -6.521 1.00 32.02 H new ATOM 0 HD3 LYS A 4 -2.649 -0.811 -8.033 1.00 32.02 H new ATOM 0 HE2 LYS A 4 -4.141 1.382 -7.940 1.00 73.22 H new ATOM 0 HE3 LYS A 4 -2.905 1.946 -6.833 1.00 73.22 H new ATOM 0 HZ1 LYS A 4 -2.404 2.579 -9.103 1.00 72.02 H new ATOM 0 HZ2 LYS A 4 -1.224 1.502 -8.528 1.00 72.02 H new ATOM 0 HZ3 LYS A 4 -2.422 0.956 -9.600 1.00 72.02 H new ATOM 72 N ASN A 5 -1.298 -3.087 -5.605 1.00 22.15 N ATOM 73 CA ASN A 5 -0.354 -3.604 -6.589 1.00 74.51 C ATOM 74 C ASN A 5 0.042 -5.041 -6.261 1.00 14.23 C ATOM 75 O ASN A 5 1.129 -5.495 -6.619 1.00 54.41 O ATOM 76 CB ASN A 5 0.893 -2.720 -6.645 1.00 52.10 C ATOM 77 CG ASN A 5 0.590 -1.325 -7.157 1.00 13.01 C ATOM 78 OD1 ASN A 5 0.371 -1.124 -8.352 1.00 34.14 O ATOM 79 ND2 ASN A 5 0.576 -0.353 -6.252 1.00 42.13 N ATOM 0 H ASN A 5 -0.868 -2.754 -4.742 1.00 22.15 H new ATOM 0 HA ASN A 5 -0.842 -3.594 -7.563 1.00 74.51 H new ATOM 0 HB2 ASN A 5 1.331 -2.651 -5.649 1.00 52.10 H new ATOM 0 HB3 ASN A 5 1.638 -3.187 -7.290 1.00 52.10 H new ATOM 0 HD21 ASN A 5 0.378 0.606 -6.537 1.00 42.13 H new ATOM 0 HD22 ASN A 5 0.763 -0.566 -5.272 1.00 42.13 H new ATOM 86 N LYS A 6 -0.848 -5.752 -5.577 1.00 72.40 N ATOM 87 CA LYS A 6 -0.594 -7.138 -5.201 1.00 74.10 C ATOM 88 C LYS A 6 -0.273 -7.985 -6.428 1.00 50.35 C ATOM 89 O LYS A 6 0.577 -8.874 -6.376 1.00 11.32 O ATOM 90 CB LYS A 6 -1.806 -7.720 -4.470 1.00 55.11 C ATOM 91 CG LYS A 6 -3.082 -7.700 -5.295 1.00 44.21 C ATOM 92 CD LYS A 6 -4.316 -7.816 -4.417 1.00 10.23 C ATOM 93 CE LYS A 6 -5.189 -8.989 -4.835 1.00 14.12 C ATOM 94 NZ LYS A 6 -4.966 -10.182 -3.972 1.00 10.21 N ATOM 0 H LYS A 6 -1.752 -5.391 -5.272 1.00 72.40 H new ATOM 0 HA LYS A 6 0.268 -7.155 -4.534 1.00 74.10 H new ATOM 0 HB2 LYS A 6 -1.586 -8.748 -4.181 1.00 55.11 H new ATOM 0 HB3 LYS A 6 -1.969 -7.158 -3.550 1.00 55.11 H new ATOM 0 HG2 LYS A 6 -3.130 -6.776 -5.871 1.00 44.21 H new ATOM 0 HG3 LYS A 6 -3.066 -8.521 -6.012 1.00 44.21 H new ATOM 0 HD2 LYS A 6 -4.014 -7.939 -3.377 1.00 10.23 H new ATOM 0 HD3 LYS A 6 -4.893 -6.893 -4.475 1.00 10.23 H new ATOM 0 HE2 LYS A 6 -6.238 -8.697 -4.786 1.00 14.12 H new ATOM 0 HE3 LYS A 6 -4.978 -9.247 -5.873 1.00 14.12 H new ATOM 0 HZ1 LYS A 6 -5.579 -10.960 -4.289 1.00 10.21 H new ATOM 0 HZ2 LYS A 6 -3.971 -10.477 -4.038 1.00 10.21 H new ATOM 0 HZ3 LYS A 6 -5.192 -9.944 -2.985 1.00 10.21 H new